2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide

C23H17F3N4O4S — CID 5131633

About 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 5131633) has the molecular formula C23H17F3N4O4S and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 5131633
• Molecular Formula: C23H17F3N4O4S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.09
• IUPAC Name: 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C23H17F3N4O4S/c1-34-20-5-3-2-4-19(20)29-18-11-10-16(30(32)33)12-17(18)28-22(29)35-13-21(31)27-15-8-6-14(7-9-15)23(24,25)26/h2-12H,13H2,1H3,(H,27,31)
• InChIKey: QMWFHJXGCHUDHX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 5131633) is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is QMWFHJXGCHUDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4S/c1-34-20-5-3-2-4-19(20)29-18-11-10-16(30(32)33)12-17(18)28-22(29)35-13-21(31)27-15-8-6-14(7-9-15)23(24,25)26/h2-12H,13H2,1H3,(H,27,31).

What are the key properties of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 502.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5131633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).